CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188914 (2530925)

Formula C₉H₅IN₂

MW 268.06

InChIKey AHWCTWLTGFCRPQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 2.64418

PSA 39.58

MR 55.7307

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.70639

PM7_Total_Energy_ev -1767.54056

PM7_Electronic_Energy_ev -8884.08679

PM7_Dipole_Debye 3.82497

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.9

PM7_LUMO_Energy_ev -1.039

PM7_COSMO_Area_square_ang 204.97

PM7_COSMO_Volue_cubic_ang 212.73

PM7_Electron_Affinity_ev 1.039

PM7_Ionization_Energy_ev 8.9

PM7_Energy_Gap_ev 7.861

PM7_Global_Hardness_ev 3.9305

PM7_Global_Softness_ev 0.25442055718102025

PM7_Chemical_Potential_ev -4.9695

PM7_Electronigativity_ev 4.9695

PM7_Back_Donation_Energy_ev -0.982625

PM7_Electrophilicity_ev 3.141576167154306

OPENEYE_Name 7-iodo-1~{H}-indole-3-carbonitrile

SMILES C(#N)c1c[nH]c2c1cccc2I

Canonical_SMILES N#Cc1c[nH]c2c1cccc2I

InChI 1/C9H5IN2/c10-8-3-1-2-7-6(4-11)5-12-9(7)8/h1-3,5,12H

InChI_3D 1S/C9H5IN2/c10-8-3-1-2-7-6(4-11)5-12-9(7)8/h1-3,5,12H

AuxInfo 1/0/N:2,3,4,1,5,6,7,9,8,12,10,11/rA:17nCCCCCCCCCNNIHHHHH/rB:;d2;s2;;s1d5;s3s6;d7;d4s8;t1;s5s8;s9;s2;s3;s4;s5;s11;/rC:3.0028,-1.2636,0;;.868,-.4978,0;0,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;3.3117,-2.2146,0;2.6938,1.3169,0;.868,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;3.7858,.5023,0;2.8483,1.7924,0;

Duplicates CHEMBL5188914

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188914.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188914.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188914.sdf

Formula	C₉H₅IN₂
MW	268.06
InChIKey	AHWCTWLTGFCRPQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	2.64418
PSA	39.58
MR	55.7307
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.70639
PM7_Total_Energy_ev	-1767.54056
PM7_Electronic_Energy_ev	-8884.08679
PM7_Dipole_Debye	3.82497
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.9
PM7_LUMO_Energy_ev	-1.039
PM7_COSMO_Area_square_ang	204.97
PM7_COSMO_Volue_cubic_ang	212.73
PM7_Electron_Affinity_ev	1.039
PM7_Ionization_Energy_ev	8.9
PM7_Energy_Gap_ev	7.861
PM7_Global_Hardness_ev	3.9305
PM7_Global_Softness_ev	0.25442055718102025
PM7_Chemical_Potential_ev	-4.9695
PM7_Electronigativity_ev	4.9695
PM7_Back_Donation_Energy_ev	-0.982625
PM7_Electrophilicity_ev	3.141576167154306
OPENEYE_Name	7-iodo-1~{H}-indole-3-carbonitrile
SMILES	C(#N)c1c[nH]c2c1cccc2I
Canonical_SMILES	N#Cc1c[nH]c2c1cccc2I
InChI	1/C9H5IN2/c10-8-3-1-2-7-6(4-11)5-12-9(7)8/h1-3,5,12H
InChI_3D	1S/C9H5IN2/c10-8-3-1-2-7-6(4-11)5-12-9(7)8/h1-3,5,12H
AuxInfo	1/0/N:2,3,4,1,5,6,7,9,8,12,10,11/rA:17nCCCCCCCCCNNIHHHHH/rB:;d2;s2;;s1d5;s3s6;d7;d4s8;t1;s5s8;s9;s2;s3;s4;s5;s11;/rC:3.0028,-1.2636,0;;.868,-.4978,0;0,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;3.3117,-2.2146,0;2.6938,1.3169,0;.868,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;3.7858,.5023,0;2.8483,1.7924,0;
Duplicates	CHEMBL5188914
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188914.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188914.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188914.sdf